Correlations between MO eigenvectors and enthalpies of formation for simple organic substances

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dc.contributor.authorLee, Matthew Colin John
dc.contributor.authorSmith, Derek W.
dc.date.accessioned2010-07-01T03:15:46Z
dc.date.available2010-07-01T03:15:46Z
dc.date.issued2009
dc.description.abstractBondingness, originally used in a qualitative analysis of the barrier to rotation in ethane, has been used to model ΔfH° (g) for simple organic substances. The model is parameterised with a set of 345 molecules including alkanes, alkenes, alkynes, alcohols, ethers, aldehydes, ketones, carboxylic acids, esters, alkenoates, amines, amides, diazenes, nitriles, nitroalkanes, nitrates, thiols and benzenoids. The model is compared with a current empirical scheme as well as a comparison of variations of the model using different simple steric potentials. Using bondingness and the most approximate quantum chemical models a model can be formulated that is comparable with empirical group methods but requiring less parameters.en_NZ
dc.identifier.citationLee, M.C.J. & Smith, D.W. (2009). Correlations between MO eigenvectors and enthalpies of formation for simple organic substances. Thermochimica Acta, 495(1-2), 14-21.en_NZ
dc.identifier.doi10.1016/j.tca.2009.05.011en_NZ
dc.identifier.urihttps://hdl.handle.net/10289/4071
dc.language.isoen
dc.publisherElsevieren_NZ
dc.relation.isPartOfThermochimica Actaen_NZ
dc.subjectenthalpy of formationen_NZ
dc.subjectadditivityen_NZ
dc.subjectsemiempiricalen_NZ
dc.subjectAb initioen_NZ
dc.subjectMOsen_NZ
dc.titleCorrelations between MO eigenvectors and enthalpies of formation for simple organic substancesen_NZ
dc.typeJournal Articleen_NZ
pubs.begin-page14en_NZ
pubs.elements-id34609
pubs.end-page21en_NZ
pubs.issue1-2en_NZ
pubs.volume495en_NZ
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